ChemSpider 2D Image | [4-(Chloroacetyl)-1-piperazinyl](4-fluorophenyl)acetonitrile | C14H15ClFN3O

[4-(Chloroacetyl)-1-piperazinyl](4-fluorophenyl)acetonitrile

  • Molecular FormulaC14H15ClFN3O
  • Average mass295.740 Da
  • Monoisotopic mass295.088776 Da
  • ChemSpider ID10824917

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[4-(2-Chloroacétyl)-1-pipérazinyl](4-fluorophényl)acétonitrile [French] [ACD/IUPAC Name]
[4-(Chloracetyl)-1-piperazinyl](4-fluorphenyl)acetonitril [German] [ACD/IUPAC Name]
[4-(Chloroacetyl)-1-piperazinyl](4-fluorophenyl)acetonitrile [ACD/IUPAC Name]
[4-(chloroacetyl)piperazin-1-yl](4-fluorophenyl)acetonitrile
1-Piperazineacetonitrile, 4-(2-chloroacetyl)-α-(4-fluorophenyl)- [ACD/Index Name]
(1-Methyl-4-oxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid [ACD/IUPAC Name]
2-(4-(2-Chloroacetyl)piperazin-1-yl)-2-(4-fluorophenyl)acetonitrile
2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
4-?(2-?chloroacetyl)?-??-?(4-?fluorophenyl)?-1-?Piperazineacetonitri?le
923230-33-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 430.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.3±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.36
ACD/KOC (pH 5.5): 115.78
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.37
ACD/KOC (pH 7.4): 115.92
Polar Surface Area: 47 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 224.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.15E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  916.2
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8027e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Haloacetamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -14.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0027
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1157
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6240
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000287 Pa (2.15E-006 mm Hg)
  Log Koa (Koawin est  ): 15.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.274 
       Mackay model           :  0.456 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4217 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.365 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3988
      Log Koc:  3.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.100 (BCF = 1.258)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.683E+012  hours   (1.951E+011 days)
    Half-Life from Model Lake : 5.109E+013  hours   (2.129E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.53e-009       4.9          1000       
   Water     46.6            4.32e+003    1000       
   Soil      53.3            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.71e+003 hr

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